(2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(3-cyanopyridin-2-yl)piperazin-1-ium-1-yl]ethanoate

Systemtic Name: (2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(3-cyanopyridin-2-yl)piperazin-1-ium-1-yl]ethanoate Openeye Name: (2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(3-cyano-2-pyridyl)piperazin-1-ium-1-yl]acetate CAS Name: (2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(3-cyano-2-pyridinyl)-1-piperazin-1-iumyl]acetate IUPAC Name: (2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(3-cyanopyridin-2-yl)piperazin-1-ium-1-yl]acetate Traditional Name: (2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(3-cyano-2-pyridyl)piperazin-1-ium-1-yl]acetate Formula: C22H22N6O3 MolecularWeight: 418.44848

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC2=C(C=C1)C(=CN2)C(C(=O)[O-])[NH+]3CCN(CC3)C4=C(C=CC=N4)C#N

Isomeric SMILES

CC(=O)NC1=CC2=C(C=C1)C(=CN2)[C@@H](C(=O)[O-])[NH+]3CCN(CC3)C4=C(C=CC=N4)C#N

InChI

InChI=1S/C22H22N6O3/c1-14(29)26-16-4-5-17-18(13-25-19(17)11-16)20(22(30)31)27-7-9-28(10-8-27)21-15(12-23)3-2-6-24-21/h2-6,11,13,20,25H,7-10H2,1H3,(H,26,29)(H,30,31)/t20-/m0/s1